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Compound Detail

CHEMBL4525169

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O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4525169
Phase Preclinical
Structure Type MOL
InChI Key JBOWXQXSWZMTBF-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
2.23
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20FN3O3
MW 393.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.19 5.05 6480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteine protease ATG4B IC50 = 6480.0 nM 5.19 Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincub... 27563406
Cysteine protease ATG4B IC50 = 12300.0 nM 4.91 Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTR... 27563406

Literature References

PubMed DOI Target Context # Activities
27563406 10.1021/acsmedchemlett.6b00208 Cysteine protease ATG4B 2
27563406 10.1021/acsmedchemlett.6b00208 HEK-293T 1

Data from ChEMBL 36 via Core Engine